4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide

C20H16N4O3S2 — CID 166192784

IUPAC4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)c1csc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1
InChIInChI=1S/C20H16N4O3S2/c1-29(26,27)16-11-17(28-12-16)20(25)21-15-9-7-14(8-10-15)19-22-18(23-24-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,25)(H,22,23,24)
InChIKeyKLEDYNWGKUWSNR-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.86
Rot. Bonds5

About 4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide

4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide (PubChem CID 166192784) has the molecular formula C20H16N4O3S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
PubChem CID166192784
Molecular FormulaC20H16N4O3S2
Molecular Weight424.51 g/mol
Exact Mass424.07
IUPAC Name4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)c1csc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1
InChIInChI=1S/C20H16N4O3S2/c1-29(26,27)16-11-17(28-12-16)20(25)21-15-9-7-14(8-10-15)19-22-18(23-24-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,25)(H,22,23,24)
InChIKeyKLEDYNWGKUWSNR-UHFFFAOYSA-N
XLogP3.86
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 166231046
3-(methanesulfonamido)-4-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 166231057
N-[4-[3-[3-[5-[4-(methanesulfonamido)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl]methanesulfonamide
CID 118529756
N-[4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 90149485
N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 90149414
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967
3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010
2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 167923606
2-[[5-(phenylcarbamoyl)thiophen-3-yl]sulfonylamino]propanoic acid
CID 6504034
3,5-dimethyl-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 122286288
4-methylsulfonyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 131927235
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide
CID 155968095

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide (CID 166192784) is 4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide is CS(=O)(=O)c1csc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1.
What is the InChIKey of 4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is KLEDYNWGKUWSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S2/c1-29(26,27)16-11-17(28-12-16)20(25)21-15-9-7-14(8-10-15)19-22-18(23-24-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,25)(H,22,23,24).
What are the key properties of 4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide?
4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 166192784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).